CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6019 (2631)

Formula C₁₅H₁₈O₅

MW 278.3

InChIKey HNDYFBSTNFZJEB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.13

logP 0.3628

PSA 83.83

MR 70.4776

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.31237

PM7_Total_Energy_ev -3561.02833

PM7_Electronic_Energy_ev -26095.97338

PM7_Dipole_Debye 3.50272

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.2

PM7_LUMO_Energy_ev -0.66

PM7_COSMO_Area_square_ang 267.5

PM7_COSMO_Volue_cubic_ang 322.7

PM7_Electron_Affinity_ev 0.66

PM7_Ionization_Energy_ev 10.2

PM7_Energy_Gap_ev 9.54

PM7_Global_Hardness_ev 4.77

PM7_Global_Softness_ev 0.20964360587002095

PM7_Chemical_Potential_ev -5.43

PM7_Electronigativity_ev 5.43

PM7_Back_Donation_Energy_ev -1.1925

PM7_Electrophilicity_ev 3.0906603773584904

OPENEYE_Name (3~{a}~{R},5~{R},5~{a}~{R},8~{a}~{R},9~{S})-9-hydroxy-1-(hydroxymethyl)-5,8~{a}-dimethyl-4,5,5~{a},9-tetrahydro-3~{a}~{H}-azuleno[6,7-b]furan-2,8-dione

SMILES C1=CC2C(CC3C(=C(C(=O)O3)CO)C(C2(C1=O)C)O)C

Canonical_SMILES OCC1=C2[C@H](OC1=O)C[C@H]([C@H]1[C@@]([C@H]2O)(C)C(=O)C=C1)C

InChI 1/C15H18O5/c1-7-5-10-12(8(6-16)14(19)20-10)13(18)15(2)9(7)3-4-11(15)17/h3-4,7,9-10,13,16,18H,5-6H2,1-2H3

InChI_3D 1S/C15H18O5/c1-7-5-10-12(8(6-16)14(19)20-10)13(18)15(2)9(7)3-4-11(15)17/h3-4,7,9-10,13,16,18H,5-6H2,1-2H3/t7-,9+,10-,13+,15+/m1/s1

AuxInfo 1/0/N:13,14,2,1,7,15,11,3,8,9,5,4,10,6,12,20,16,19,17,18/rA:38cCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s3;;s2;s4s7;s4;s7s8;s5s8s10;s11;s12;s3;d5;d6;s6s9;s10;s15;s1;s2;s7;s7;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s19;s20;/rC:;-.4059,.923,0;-4.2993,-.6907,0;-3.4364,-.1697,0;-.7527,-.6713,0;-5.0616,-.0312,0;-3.0402,1.5998,0;-1.4092,.8224,0;-3.6654,.8119,0;-2.5269,-.5993,0;-2.0402,1.6011,0;-1.6236,-.1629,0;-2.4355,3.3059,0;-2.409,.4561,0;-4.3842,-1.6871,0;-.6529,-1.6663,0;-6.0355,-.2583,0;-4.6697,.8976,0;-1.9008,-1.379,0;-4.4691,-2.6835,0;.4886,-.1062,0;-.1539,1.3548,0;-3.4911,1.8158,0;-2.9298,2.0874,0;-1.0764,.4492,0;-3.9926,.4338,0;-2.8365,-.9919,0;-1.5909,1.8206,0;-1.9485,3.4188,0;-2.9226,3.1929,0;-2.5485,3.7929,0;-2.7185,.0634,0;-2.0995,.8488,0;-2.8017,.7656,0;-3.886,-1.7295,0;-4.8824,-1.6446,0;-2.0819,-1.8451,0;-4.0589,-2.9693,0;

Duplicates ChEBI6019

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6019.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6019.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6019.sdf

Formula	C₁₅H₁₈O₅
MW	278.3
InChIKey	HNDYFBSTNFZJEB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.13
logP	0.3628
PSA	83.83
MR	70.4776
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.31237
PM7_Total_Energy_ev	-3561.02833
PM7_Electronic_Energy_ev	-26095.97338
PM7_Dipole_Debye	3.50272
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.2
PM7_LUMO_Energy_ev	-0.66
PM7_COSMO_Area_square_ang	267.5
PM7_COSMO_Volue_cubic_ang	322.7
PM7_Electron_Affinity_ev	0.66
PM7_Ionization_Energy_ev	10.2
PM7_Energy_Gap_ev	9.54
PM7_Global_Hardness_ev	4.77
PM7_Global_Softness_ev	0.20964360587002095
PM7_Chemical_Potential_ev	-5.43
PM7_Electronigativity_ev	5.43
PM7_Back_Donation_Energy_ev	-1.1925
PM7_Electrophilicity_ev	3.0906603773584904
OPENEYE_Name	(3~{a}~{R},5~{R},5~{a}~{R},8~{a}~{R},9~{S})-9-hydroxy-1-(hydroxymethyl)-5,8~{a}-dimethyl-4,5,5~{a},9-tetrahydro-3~{a}~{H}-azuleno[6,7-b]furan-2,8-dione
SMILES	C1=CC2C(CC3C(=C(C(=O)O3)CO)C(C2(C1=O)C)O)C
Canonical_SMILES	OCC1=C2[C@H](OC1=O)C[C@H]([C@H]1[C@@]([C@H]2O)(C)C(=O)C=C1)C
InChI	1/C15H18O5/c1-7-5-10-12(8(6-16)14(19)20-10)13(18)15(2)9(7)3-4-11(15)17/h3-4,7,9-10,13,16,18H,5-6H2,1-2H3
InChI_3D	1S/C15H18O5/c1-7-5-10-12(8(6-16)14(19)20-10)13(18)15(2)9(7)3-4-11(15)17/h3-4,7,9-10,13,16,18H,5-6H2,1-2H3/t7-,9+,10-,13+,15+/m1/s1
AuxInfo	1/0/N:13,14,2,1,7,15,11,3,8,9,5,4,10,6,12,20,16,19,17,18/rA:38cCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s3;;s2;s4s7;s4;s7s8;s5s8s10;s11;s12;s3;d5;d6;s6s9;s10;s15;s1;s2;s7;s7;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s19;s20;/rC:;-.4059,.923,0;-4.2993,-.6907,0;-3.4364,-.1697,0;-.7527,-.6713,0;-5.0616,-.0312,0;-3.0402,1.5998,0;-1.4092,.8224,0;-3.6654,.8119,0;-2.5269,-.5993,0;-2.0402,1.6011,0;-1.6236,-.1629,0;-2.4355,3.3059,0;-2.409,.4561,0;-4.3842,-1.6871,0;-.6529,-1.6663,0;-6.0355,-.2583,0;-4.6697,.8976,0;-1.9008,-1.379,0;-4.4691,-2.6835,0;.4886,-.1062,0;-.1539,1.3548,0;-3.4911,1.8158,0;-2.9298,2.0874,0;-1.0764,.4492,0;-3.9926,.4338,0;-2.8365,-.9919,0;-1.5909,1.8206,0;-1.9485,3.4188,0;-2.9226,3.1929,0;-2.5485,3.7929,0;-2.7185,.0634,0;-2.0995,.8488,0;-2.8017,.7656,0;-3.886,-1.7295,0;-4.8824,-1.6446,0;-2.0819,-1.8451,0;-4.0589,-2.9693,0;
Duplicates	ChEBI6019
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6019.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6019.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6019.sdf